This paper describes the development of the unified conformational sampling and docking
tool called Sampler for Multiple Protein-Ligand Entities (S4MPLE). The main novelty in …

Lattice-bound folding models are often used by computer scientists as a simplified instance
of the chain folding problem (featuring, at the other end of the complexity spectrum …

Conformational sampling, the computational prediction of the experimental geometries of
small proteins (folding) or of protein-ligand complexes (docking), is often cited as one of the …

A comparison analysis of dynamic mutation operators is proposed, having the
conformational sampling problem as a case study. The analysis is sustained by a parallel …

An ensemble of local search algorithms are discussed and analyzed, having different initial
landscape perspectives as starting point-the conformational sampling problem is considered …